CID 36573

Acesulfame

Structural Information

Molecular Formula
C4H5NO4S
SMILES
CC1=CC(=O)NS(=O)(=O)O1
InChI
InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
InChIKey
YGCFIWIQZPHFLU-UHFFFAOYSA-N
Compound name
6-methyl-2,2-dioxooxathiazin-4-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

361
References

92673
Patents

162.99393 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.00121 124.1
[M+Na]+ 185.98315 134.5
[M-H]- 161.98665 126.6
[M+NH4]+ 181.02775 144.2
[M+K]+ 201.95709 133.7
[M+H-H2O]+ 145.99119 119.8
[M+HCOO]- 207.99213 140.0
[M+CH3COO]- 222.00778 168.5
[M+Na-2H]- 183.96860 130.4
[M]+ 162.99338 125.6
[M]- 162.99448 125.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe